N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 632125
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H25N3O3/c22-18(19-4-3-15-10-13-1-2-14(15)9-13)17-11-16(24-20-17)12-21-5-7-23-8-6-21/h1-2,11,13-15H,3-10,12H2,(H,19,22)/t13-,14+,15-/m1/s1
• InChIKey: SJTZAHHLVYYQLE-QLFBSQMISA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(4-morpholinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.216893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0546665
• LogD (pH = 7.4): 1.2229408
• Log P: 1.2255756
• 摩尔折射率: 92.8314 cm^3
• 极化性: 34.75065 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.84
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6